While several studies in diamond turning of homogeneous materials like Cu, Al, and Si are well published, there is a lack of understanding about tool wear in case of heterogeneous materials like CuBe. Severity of the tool wear can be understood from the magnitude of the wear coefficients, and the magnitude of these coefficients is influenced by the wear mechanism. Hence, this study is aimed to calculate the wear coefficients from a known tool wear model in diamond turn machining of CuBe. Molecular dynamics simulation (MDS) results show that stress and temperature are responsible for increasing rate of tool wear. From the experimental results, change in the tool cutting edge radius due to wear was obtained and the temperature and stress for various a/r were found out using MDS. With these data, the wear coefficients, A & B, from a wear model for diamond turning were calculated. This methodology of using MDS to obtain stress and temperature for various a/ r wherein, values of r are obtained from a single machining trial on actual material, will be useful for calculating the wear coefficients for the combination of single crystal diamond tool with various work piece materials and their activation energies.