The present study evaluated the air pollution tolerance index (APTI), anticipated performance index (API), enrichment factor (EF), pollution load index (PLI), bioaccumulation coefficient (BAC), and metal accumulation index (MAI) in grown plants of industrial ecosystems of Najafabad County near the Isfahan megacity (Iran). The existence of major, minor and trace mineral elements, physiological (pH of leaf extract and relative water content) and biochemical (proline, reducing sugar, ascorbic acid, and total chlorophyll content) factors in Clerics siliquastrum, Melia azedarach, Caesalpinia gilliesii, Eucalyptus camaldulensis, Robinia pseudoacacia, and Morus alba were evaluated to assess their suitability for phytoremediation and/or phytomonitoring. The results showed that M. azedarach and E. camaldulensis had higher APTI and API values and were categorized in the tolerant plant group. The most important factors influencing the APTI of R. pseudoacacia, E. camaldulensis, C. gilliesii, M. azedarach, C. siliquastrum and M. alba were ascorbic acid (88.1%), the pH of leaf extract (45.7%), ascorbic acid (78.9%), the pH of leaf extract (98.8%), the total chlorophyll content (56.1%), and the relative water content (54.6%), respectively. Proline showed a strong and negative correlation with the APTI (r = −0.72). Reducing sugar showed a moderate and negative correlation with the total chlorophyll (r = −0.63). The PLI showed a high pollution load for all species, especially M. azedarach. The highest values of EF, BAC, and MAI were obtained in C. siliquastrum (117.46), R. pseudoacacia (417.79), and M. azedarach (8.92), respectively. Based on the overall results of this study, it is recommended that M. azedarach be used as a tolerant species for green space development and C. siliquastrum and R. pseudoacacia as both passive bio-monitors and bio-mitigators in industrial ecosystems.