The head shape of high-speed trains has become a critical factor in boosting the speed further. Aerodynamic simulation-based optimization is a dominant method to obtain the optimal head shape which relies on detailed train head models defined by a lot of design variables. Since aerodynamic simulation-based optimization involves heavy calculations, too many design variables not only causes high computational costs, but also makes the optimal solution difficult to obtain. Therefore, how to use few design variables to define detailed train head model is the key to success. Partial differential equation (PDE)-based geometric modelling which creates a complicated PDE patch with few design variables provides an effective solution to this problem. In addition, it also has the advantage of naturally maintaining any high-order continuities between two adjacent surfaces which is very important in designing highly smooth train heads to achieve excellent aerodynamic performance. At the present time, PDE-based geometric modelling cannot be directly applied in computer-aided design (CAD), computer-aided manufacturing (CAM), and computer-aided engineering (CAE) since it has not become an industrial standard. In contrast, non-uniform rational B-splines (NURBS) are commonly used in CAD, CAM, CAE, and many other engineering fields. They have already become part of industry wide standards. In order to apply PDE-based geometric modelling in shape design of high-speed train heads for CAD etc., how to optimally convert PDE surfaces into NURBS surfaces must be addressed. In this paper, a new method of achieving optimal conversion of PDE surfaces representing high-speed train heads into NURBS surfaces is developed. It takes control points and weight deformations of NURBS surfaces to be design variables, and the error between NURBS surfaces and PDE surfaces as the objective function. The least squares fitting and the genetic algorithm are combined to obtain the optimal conversion between PDE surfaces and NURBS surfaces. The application examples demonstrate the effectiveness of the developed method.