Lubricating oil plays a crucial role in mechanical equipment. With the continuous increase of industrial operating temperature, the research on high-temperature oxidation of lubricating oil is receiving increasing attention. Studying the oxidation process of base oil and improving its antioxidant performance is an important way to expand the application environment of lubricating oil. This article reviews the high-temperature oxidative characteristics and antioxidant modification strategies of several base oils. It places particular emphasis on the application of molecular simulation techniques in elucidating the high-temperature oxidation processes of lubricating oils, while briefly discussing the challenges encountered by different simulation methodologies in this context and outlining their future developmental trajectories. A deeper understanding of the mechanisms of lubricating oil oxidation can be obtained through the utilization of molecular simulation techniques, while insights for the design of high-performance lubricating oils can also be provided.