Fiber attachment soldering is low cost and high-precision technology in direct-coupling optoelectronic packaging. For accurate alignment, it is crucial to understand the self-alignment behavior of solder joint. In this research, the self-alignment method by using surface tension of molten solder and by adopting specific pad shape was proposed. First, the self-alignment model of solder joint in fiber attachment soldering was developed by using the public domain software called SURFACE EVOLVER and the three-dimensional geometry of solder joint with different solder volume was analyzed. Then, the self-alignment behavior of solder joint with an initial yaw misalignment was discussed and the theoretical equilibrium positions of ellipse and square pad were calculated. Next, based on the minimum potential energy theorem and data from geometry simulation, the influences of design and material parameters on the standoff height (SOH) were analyzed. Furthermore, experiments were done to examine the theoretical equilibrium positions of ellipse and square pad and the SOHs of solder joints were measured by using confocal scanning laser microscope. The numerical results show that the theoretical equilibrium positions of ellipse and square pad are the major axis of ellipse and the diagonal of square, respectively. SOH can be controlled by adopting proper solder volume, which is above the critical value for specific pad. The experimental results show that the solder joint with initial yaw angle can be self-aligned to the theoretical equilibrium position of pad and solder joint with ellipse pad substrate demonstrates smaller alignment error than those with square pad substrate. The measurement results of SOH are in agreement with the simulation results.