To improve their properties, lubricants usually contain various additives. Anti-wear additives, for example, are important for the formation of the protective film. The interaction of the lubricant components with metallic or oxidized surfaces plays a fundamental role in the film formation – and this can be determined using atomistic simulations. The simulations provide in-depth insights into the adsorption of additives on the surfaces, their binding mode and binding strength. The understanding gained can be used to drive the development of new lubricant additives.