Considering the current national conditions of China, developing coal-to-liquid process is an attractive way to alleviate the domestic oil crisis. Coal-to-liquid process mainly includes six subsystems and the most essential unit of the system is the gasification unit. This paper aims to provide suggestions for the cleaner production and sustainable development of coal-to-liquid technology. Lurgi, Texaco, and Shell coal-to-liquid process are modelled and simulated. The techno-economic analysis is conducted to investigate their performance using simulation-based results. Results showed that the greenhouse gas emissions of Lurgi, Texaco, and Shell coal-to-liquid process are 5.26 t/t fuel, 4.86 t/t fuel, and 3.49 t/t fuel. Lurgi coal-to-liquid has better performance on reducing oxygen cost and total investment; Texaco coal-to-liquid is advantageous in saving steam cost and production cost; Shell coal-to-liquid shows better performance in terms of energy efficiency, reducing the consumption of coal and water, and greenhouse gas emission. Shell gasifier is recommended in water-deficient areas. Texaco gasifier is recommended when access to water and coal is sufficient. Lurgi gasifier is recommended in pilot-scale projects. In the view of sustainable development, Shell gasifier is prior to Texaco gasifier and Lurgi gasifier because of the low greenhouse gas emission and well resistance to high coal price and high carbon taxes. Gasification unit occupies the largest proportion of total capital investment of coal-to-liquid processes and significantly affects the syngas composition. Coal gasification technology is potentially limiting the overall acceptance and practice of coal-to-liquid process in the future.