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In this work,a range of carbon fiber surface models are established as functions of the types and contents of the oxygen-containing functional groups end the surface free energies are calculated.In order to determine the most reasonable force field,the surface energy of perfect graphite is calculated in the Material Studio 4.3 software package.By comparing with the theoretical data of graphite surface energy,the COMPASS force field is selected.Furthermore,the relationship of the potential energy and the hydroxyl,carbonyl or carboxyl groups is investigated in terms of the bond sites and distributions on carbon fiber surface.Based on the minimum potential energy principle,the most rational functionalized carbon fiber surface models are determined,and the carbon fiber surface energies are calculated.The calculation results indicate that the carbon fiber surface energy is relevant with both nonbond energies and internal energies,and increases with the contents of the oxygen-containing functional groups.