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If they were square they would take up more area and the edges may get in the way or take up space, also if you had a square head then it would be easier for the metal to get stripped or deformed which would make it harder for the tool to loosen it. If the head was round, the you couldn't get a tool to grip the edges of it, so you couldn't screw it in good or loosen it. Basically, hexagonal is the most efficient shape for a nut.

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13y ago
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Q: Why nuts are hexagonal in shape?
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