In this book, typical lubricating oils and its additives are as the research object. By constructing a diversified data storage and analysis material database for experimental testing and simulation calculations, an integrated data platform for automatic data entry, retrieval, simulation calculation and performance prediction has been established. Based on molecular simulation calculations, the molecular structure parameters of lubricants and their additives have been analyzed. The weights of the influence of the molecular parameters of the lubricant oil on the tribological properties and thermal oxidation properties are determined.