Abstract: Atomic oxygen (AO) is one of the main environmental factors in low Earth orbit (LEO). Due to the high flux and strong oxidation of AO, it may cause physical and chemical erosion of polymer materials, leading to a decrease in spacecraft efficiency and even operation anomalies in orbit. At present, in addition to the most commonly applied ground and in-orbit AO tests, with the development of computer technology, molecular dynamics reaction field (MD-ReaxFF) simulation method has become an effective means to study AO effects in space materials as it can simulate the breaking and formation of chemical bonds of materials in the system. In this paper, the MD-ReaxFF was introduced, and the research progress of the interactions between AO and spacecraft polymer, metal and ceramic materials based on MD-ReaxFF were analyzed. The future development direction was prospected.