With the rapid development of software and hardware technology, molecular dynamics simulation technology has developed into a mature method to reveal the interaction of complex systems from the molecular atomic scale, which has been widely used in the research of surfactant self-assembly.This paper focuses on the research progress of molecular dynamics simulation technology in the self-assembly of surfactants, the formation of self-assembled bodies with different morphologies of surfactants, the structure of self-assembled bodies and the performance of self-assembled bodies. The research conducted an inductive analysis and summarized the underlying mechanism and dynamic formation process of self-assembly.On this basis, the problems of molecular dynamics simulation technology in the study of surfactant assembly and the future development direction are pointed out.