Abstract: An overview was made of the applications of density functional theory (DFT) and its derived concepts and principles in tribochemical analyses.The concepts of tribochemical potential or electronegativity and tribochemical hardness were developed and suggested as the parameters for the quantitative characterization of the mechanochemical reactivities of solid tribomaterials and lubricant molecules. It was expected that the two indices could be used as the quantum chemical descriptors for tribochemical computations and tribochemical design.